2-amino-6-butanoyl-4-[4-(3-hydroxyprop-1-yn-1-yl)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 520473
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c12c(c(c(nc1CCN(C2)C(=O)CCC)N)C#N)c1ccc(C#CCO)cc1
• Canonical SMILES: CCCC(=O)N1CCc2c(C1)c(c1ccc(cc1)C#CCO)c(c(n2)N)C#N
• InChI: InChI=1S/C22H22N4O2/c1-2-4-20(28)26-11-10-19-18(14-26)21(17(13-23)22(24)25-19)16-8-6-15(7-9-16)5-3-12-27/h6-9,27H,2,4,10-12,14H2,1H3,(H2,24,25)
• InChIKey: WGCLVVLIDYAINP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-butanoyl-4-[4-(3-hydroxyprop-1-yn-1-yl)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-butanoyl-4-[4-(3-hydroxyprop-1-yn-1-yl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-6-butyryl-4-[4-(3-hydroxy-1-propyn-1-yl)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.1155205
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.112994
• LogD (pH = 7.4): 2.114015
• Log P: 2.1140282
• 摩尔折射率: 106.9942 cm^3
• 极化性: 41.753788 Å^3
• 极化表面积: 103.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.4
• LOG S: -5.1
• 极化表面积: 103.24 Å^2
• 可自由旋转的化学键: 5